English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Transition metal spinel oxides have recently been predicted to create efficient transparent conducting oxides for optoelectronic devices. These compounds can be easily tuned by doping or defect to adapt their electronic or magnetic properties. However, their cation distribution is very complex and band structures are still subject to controversy. We propose a complete density functional theory investigation of fayalite (Fe2SiO4) spinel, using Generalized Gradient Approximation (GGA) and Local Density Approximation (LDA) in order to explain the electronic and structural properties of this material. A detailed study of their crystal structure and electronic structure is given and compared with experimental data. The lattice parameters calculated are in agreement with the lattice obtained experimentally. The band structure of Fe2SiO4 spinel without Coulomb parameter U shows that the bands close to Fermi energy appear to be a band metal, with four iron d-bands crossing the Fermi level, in spite of the fact that from the experiment it is found to be an insulator.

Ab initio Investigation of the Structure and Electronic Properties of Normal Spinel Fe2SiO4